from molecule import Molecule


He = Molecule(
    name="He",
    multiplicity=1,
    geometry=[
        {"element": "He", "x": 0.0, "y": 0.0, "z": 0.0}
    ],
    properties={
        "6-31g": {
            "RHF energy": -2.855160426884076,
            "RHF HOMO energy": -0.914126628614305,
            "RHF LUMO energy": 1.399859335225087,
            "RHF dipole moment": 0.000000000000000,
            "RMP2 correlation energy": -0.011200122910187,
            "CCD correlation energy": -0.014985063408247,
            "DCD correlation energy": -0.014985062907429,
            "CCSD correlation energy": -0.015001711549550,
            "drCCD correlation energy": -0.018845374502248,
            "rCCD correlation energy": -0.016836324636164,
            "crCCD correlation energy": 0.008524677369855,
            "lCCD correlation energy": -0.008082420815100,
            "pCCD correlation energy": -0.014985062519068,
            "RCIS singlet excitation energy": 1.911193619935257,
            "RCIS triplet excitation energy": 1.455852629402236,
            "phRRPA correlation energy": -0.018845374129105,
            "phRRPAx correlation energy": -0.015760565121283,
            "crRRPA correlation energy": -0.008868581132405,
            "ppRRPA correlation energy": -0.008082420815100,
            "RG0F2 correlation energy": -0.011438430540374,
            "RG0F2 HOMO energy": -0.882696116247871,
            "RG0F2 LUMO energy": 1.383080391811630,
            "evRGF2 correlation energy": -0.011448483158486,
            "evRGF2 HOMO energy": -0.881327878713477,
            "evRGF2 LUMO energy": 1.382458968133448,
            "RG0W0 correlation energy": -0.019314094399756,
            "RG0W0 HOMO energy": -0.870533880190454,
            "RG0W0 LUMO energy": 1.377171287010956,
            "evRGW correlation energy": -0.019335511771724,
            "evRGW HOMO energy": -0.868460640957913,
            "evRGW LUMO energy": 1.376287581471769,
            "RG0T0pp correlation energy": -0.008082420815100,
            "RG0T0pp HOMO energy": -0.914126628614305,
            "RG0T0pp LUMO energy": 1.399859335225087,
            "evRGTpp correlation energy": -0.008082420815100,
            "evRGTpp HOMO energy": -0.914126628614305,
            "evRGTpp LUMO energy": 1.399859335225087
        }
    }
)

# ---

H2O = Molecule(
    name="H2O",
    multiplicity=1,
    geometry=[
        {"element": "O", "x":  0.0000, "y": 0.0000, "z": 0.0000},
        {"element": "H", "x":  0.7571, "y": 0.0000, "z": 0.5861},
        {"element": "H", "x": -0.7571, "y": 0.0000, "z": 0.5861}
    ],
    properties={
        "cc-pvdz": {
    }
)

# ---

SwiftSet = [He, H2O]